dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate

C17H21NO5 — CID 135511920

IUPACdimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate
SMILESCOC(=O)C(/C(=N/Cc1ccccc1)C(C)C(=O)OC)=C(\C)O
InChIInChI=1S/C17H21NO5/c1-11(16(20)22-3)15(14(12(2)19)17(21)23-4)18-10-13-8-6-5-7-9-13/h5-9,11,19H,10H2,1-4H3/b14-12+,18-15+
InChIKeyRRPIRGMFWZGFPF-QNACQVNISA-N
MW319.36 g/mol
LogP2.44
Rot. Bonds6

About dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate

dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate (PubChem CID 135511920) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate.

Molecular Properties

Compound Namedimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate
PubChem CID135511920
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namedimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate
SMILESCOC(=O)C(/C(=N/Cc1ccccc1)C(C)C(=O)OC)=C(\C)O
InChIInChI=1S/C17H21NO5/c1-11(16(20)22-3)15(14(12(2)19)17(21)23-4)18-10-13-8-6-5-7-9-13/h5-9,11,19H,10H2,1-4H3/b14-12+,18-15+
InChIKeyRRPIRGMFWZGFPF-QNACQVNISA-N
XLogP2.44
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methyl-5-(phenylmethoxymethoxy)pentanoate
CID 135621805
methyl 2-benzylimino-2-chloroacetate
CID 159056583
methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate
CID 10978178
dimethyl 2-[4-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-ylidene]cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101114631
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
N'-benzyl-N-methoxybenzenecarboximidamide
CID 118529903
3-benzyliminobutanoic acid
CID 23175618
methyl 2-methyl-3-phenylpropanoate
CID 11105919
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
methoxymethylbenzene;methyl acetate
CID 54330728
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate?
The IUPAC name of dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate (CID 135511920) is dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate.
What is the SMILES notation for dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate?
The canonical SMILES for dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate is COC(=O)C(/C(=N/Cc1ccccc1)C(C)C(=O)OC)=C(\C)O.
What is the InChIKey of dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate?
The InChIKey is RRPIRGMFWZGFPF-QNACQVNISA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(16(20)22-3)15(14(12(2)19)17(21)23-4)18-10-13-8-6-5-7-9-13/h5-9,11,19H,10H2,1-4H3/b14-12+,18-15+.
What are the key properties of dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate?
dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate has a molecular weight of 319.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate is sourced from PubChem (CID 135511920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).